Low-energy description of the metal-insulator transition in the rare-earth nickelates

Abstract

We propose a simple theoretical description of the metal-insulator transition of rare-earth nickelates. The theory involves only two orbitals per nickel site, corresponding to the low-energy anti-bonding $e_g$ states. In the monoclinic insulating state, bond-length disproportionation splits the manifold of $e_g$ bands, corresponding to a modulation of the effective on-site energy. We show that, when subject to a local Coulomb repulsion $U$ and Hund's coupling $J$, the resulting bond-disproportionated state is a paramagnetic insulator for a wide range of interaction parameters. Furthermore, we find that when $U-3J$ is small or negative, a spontaneous instability to bond disproportionation takes place for large enough $J$. This minimal theory emphasizes that a small or negative charge-transfer energy, a large Hund's coupling, and a strong coupling to bond-disproportionation are the key factors underlying the transition. Experimental consequences of this theoretical picture are discussed.

17 pages, 10 figures; published version in the update

References in corpus (4)

• Continuous-time Monte Carlo methods for quantum impurity models
• Strong electronic correlations from Hund's coupling
• Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
• Hund's coupling key role in multi-orbital correlations

Cited by in corpus (44)

• Physics of ultrathin films and heterostructures of rare earth nickelates
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• Topotactic hydrogen in nickelate superconductors and akin infinite-layer oxides ABO2
• Bond disproportionation and dynamical charge fluctuations in the perovskite rare earth nickelates
• Mott gapping in 3d ABO3 perovskites without Mott-Hubbard interelectronic U
• Electronic correlations, magnetism and Hund's rule coupling in the ruthenium perovskites SrRuO${}_3$ and CaRuO${}_3$
• Length-scales of interfacial coupling between metal-insulator phases in oxides
• Complex magnetic order in nickelate slabs
• Interplay between breathing mode distortion and magnetic order in rare-earth nickelates $R$NiO${}_3$ within DFT+$U$
• RENiO3 single crystals (RE = Nd, Sm, Gd, Dy, Y, Ho, Er, Lu) grown from molten salts under 2000 bar oxygen-gas pressure
• Renormalization of effective interactions in a negative charge-transfer insulator
• Electronic structure of pristine and Ni-substituted LaFeO${}_3$ from near edge x-ray absorption fine structure experiments and first-principles simulations
• Anisotropic character of the metal-to-metal transition in Pr4Ni${}_3$O${}_{10}$
• Anomalous electron transport in epitaxial NdNiO${}_3$ films
• X-ray spectroscopy of rare-earth nickelate LuNiO${}_3$: LDA+DMFT study
• First-principles study of electron and hole doping in perovskite nickelates
• A fundamental correlative spectroscopic study on LixNiO2 and NaNiO2
• Peierls versus Holstein models for describing electron-phonon coupling in perovskites
• Hund physics landscape of two-orbital system
• Raman spectroscopic evidence for multiferroicity in rare earth nickelate single crystals
• Dependence of band gaps in d-electron perovskite oxides on magnetism
• Control of the metal-insulator transition in NdNiO${}_3$ thin films through the interplay between structural and electronic properties
• Assessing the correlated electronic structure of lanthanum nickelates
• Resonant inelastic x-ray scattering study of bond order and spin excitations in nickelate thin-film structures
• Charge disproportionation and site-selective local magnetic moments in the post-perovskite-type Fe${}_2$O${}_3$ under ultra-high pressures
• Metal-insulator transition and local-moment collapse in negative charge-transfer CaFeO${}_3$ under pressure
• Interplay between breathing-mode distortions and magnetic order in rare-earth nickelates from $ab$ $initio$ magnetic models
• Probing photo-induced rearrangements in the NdNiO${}_3$ magnetic spiral with polarization-sensitive ultrafast resonant soft x-ray scattering
• Charge disproportionation and Hund's insulating behavior in a five-orbital Hubbard model applicable to $d^4$ perovskites
• Optical properties of LaNiO3 films tuned from compressive to tensile strain
• PERSPECTIVE: Emergent phases in rare earth nickelate heterostructures
• Calculation of screened Coulomb interaction parameters for the charge-disproportionated insulator CaFeO${}_3$
• Optical spectra of rare-earth nickelates
• Epitaxially strained ultrathin LaNiO${}_3$/LaAlO${}_3$ and LaNiO${}_3$/SrTiO${}_3$ superlattices: a density functional theory + $U$ study
• Effects of reduced dimensionality, crystal field, electron-lattice coupling, and strain on the ground-state of a rare-earth nickelates monolayer
• Interplay between electron correlations, magnetic state, and structural confinement in LaNiO3 ultrathin films
• Hard x-ray photoemission study on strain effect in LaNiO${}_3$ thin films
• Energy Landscape analysis of metal-insulator transitions: theory and application to Ca${}_2$RuO${}_4$, $R$NiO${}_3$ and their heterostructures
• Time-resolved photoemission and RIXS study of a site-selective Mott insulator
• Insulator-bad metal transition in RNiO${}_3$ nickelates beyond Hubbard model and density functional theory
• Revisiting the metal-to-metal transition in $2H$-AgNiO${}_2$
• Probing electronic and magnetic transitions of short periodic nickelate superlattices using synchrotron x-ray